3-(5-methylfuran-2-yl)-5-[2-(oxolan-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 733784
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCC1OCCC1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)CCC1CCCO1)CC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-10-4-6-12(23-10)14-19-13(7-5-11-3-2-8-22-11)21(20-14)9-15(16,17)18/h4,6,11H,2-3,5,7-9H2,1H3
• InChIKey: MDKJUXFBPFVTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-5-[2-(oxolan-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-5-[2-(oxolan-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(5-methyl-2-furyl)-5-[2-(tetrahydrofuran-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0671072
• LogD (pH = 7.4): 3.0671241
• Log P: 3.0671244
• 摩尔折射率: 100.097 cm^3
• 极化性: 29.088196 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6